HIL

4-oxo-N-(4-sulfamoylphenethyl)-1,3,4,6,7,11b-hexahydro-2H-pyrazino[2,1-a]isoquinoline-2-carboxamide

Created: 2022-02-07
Last modified:  2023-02-15

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Chemical Details

Formal Charge0
Atom Count54
Chiral Atom Count1
Bond Count57
Aromatic Bond Count12
2D diagram of HIL
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Chemical Component Summary

Name4-oxo-N-(4-sulfamoylphenethyl)-1,3,4,6,7,11b-hexahydro-2H-pyrazino[2,1-a]isoquinoline-2-carboxamide
Synonyms(11b-R)-4-oxidanylidene-N-[2-(4-sulfamoylphenyl)ethyl]-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinoline-2-carboxamide
Systematic Name (OpenEye OEToolkits)(11~{b}~{R})-4-oxidanylidene-~{N}-[2-(4-sulfamoylphenyl)ethyl]-3,6,7,11~{b}-tetrahydro-1~{H}-pyrazino[2,1-a]isoquinoline-2-carboxamide
FormulaC21 H24 N4 O4 S
Molecular Weight428.505
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385N[S](=O)(=O)c1ccc(CCNC(=O)N2C[CH]3N(CCc4ccccc34)C(=O)C2)cc1
SMILESOpenEye OEToolkits2.0.7c1ccc2c(c1)CCN3C2CN(CC3=O)C(=O)NCCc4ccc(cc4)S(=O)(=O)N
Canonical SMILESCACTVS3.385 N[S](=O)(=O)c1ccc(CCNC(=O)N2C[C@@H]3N(CCc4ccccc34)C(=O)C2)cc1
Canonical SMILESOpenEye OEToolkits2.0.7 c1ccc2c(c1)CCN3[C@H]2CN(CC3=O)C(=O)NCCc4ccc(cc4)S(=O)(=O)N
InChIInChI1.06 InChI=1S/C21H24N4O4S/c22-30(28,29)17-7-5-15(6-8-17)9-11-23-21(27)24-13-19-18-4-2-1-3-16(18)10-12-25(19)20(26)14-24/h1-8,19H,9-14H2,(H,23,27)(H2,22,28,29)/t19-/m0/s1
InChIKeyInChI1.06 QSHAUPNEMLVHPI-IBGZPJMESA-N

Related Resource References

Resource NameReference
PubChem 166607334